ethyl 2-[(1-benzylpyrrol-2-yl)methylcarbamoylamino]acetate

C17H21N3O3 — CID 20951031

IUPACethyl 2-[(1-benzylpyrrol-2-yl)methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1cccn1Cc1ccccc1
InChIInChI=1S/C17H21N3O3/c1-2-23-16(21)12-19-17(22)18-11-15-9-6-10-20(15)13-14-7-4-3-5-8-14/h3-10H,2,11-13H2,1H3,(H2,18,19,22)
InChIKeyKDFWHBYZSVTCSH-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.90
Rot. Bonds7

About ethyl 2-[(1-benzylpyrrol-2-yl)methylcarbamoylamino]acetate

ethyl 2-[(1-benzylpyrrol-2-yl)methylcarbamoylamino]acetate (PubChem CID 20951031) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 2-[(1-benzylpyrrol-2-yl)methylcarbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1-benzylpyrrol-2-yl)methylcarbamoylamino]acetate
PubChem CID20951031
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Nameethyl 2-[(1-benzylpyrrol-2-yl)methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1cccn1Cc1ccccc1
InChIInChI=1S/C17H21N3O3/c1-2-23-16(21)12-19-17(22)18-11-15-9-6-10-20(15)13-14-7-4-3-5-8-14/h3-10H,2,11-13H2,1H3,(H2,18,19,22)
InChIKeyKDFWHBYZSVTCSH-UHFFFAOYSA-N
XLogP1.90
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-benzylpyrrol-2-yl)methylcarbamoylamino]acetate?
The IUPAC name of ethyl 2-[(1-benzylpyrrol-2-yl)methylcarbamoylamino]acetate (CID 20951031) is ethyl 2-[(1-benzylpyrrol-2-yl)methylcarbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[(1-benzylpyrrol-2-yl)methylcarbamoylamino]acetate?
The canonical SMILES for ethyl 2-[(1-benzylpyrrol-2-yl)methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1cccn1Cc1ccccc1.
What is the InChIKey of ethyl 2-[(1-benzylpyrrol-2-yl)methylcarbamoylamino]acetate?
The InChIKey is KDFWHBYZSVTCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-2-23-16(21)12-19-17(22)18-11-15-9-6-10-20(15)13-14-7-4-3-5-8-14/h3-10H,2,11-13H2,1H3,(H2,18,19,22).
What are the key properties of ethyl 2-[(1-benzylpyrrol-2-yl)methylcarbamoylamino]acetate?
ethyl 2-[(1-benzylpyrrol-2-yl)methylcarbamoylamino]acetate has a molecular weight of 315.37 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-benzylpyrrol-2-yl)methylcarbamoylamino]acetate is sourced from PubChem (CID 20951031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).